tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate

C36H44N2O7 — CID 162430720

About tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate

tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate (PubChem CID 162430720) has the molecular formula C36H44N2O7 and a molecular weight of 616.76 g/mol. Its IUPAC name is tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate
• PubChem CID: 162430720
• Molecular Formula: C36H44N2O7
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.31
• IUPAC Name: tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate
• SMILES: COc1cc2c(cc1OCc1ccccc1)CCN(OCCCN(C)C(=O)OC(C)(C)C)C2/C=C/c1cc2c(cc1C)OCO2
• InChI: InChI=1S/C36H44N2O7/c1-25-19-32-34(43-24-42-32)20-27(25)13-14-30-29-22-31(40-6)33(41-23-26-11-8-7-9-12-26)21-28(29)15-17-38(30)44-18-10-16-37(5)35(39)45-36(2,3)4/h7-9,11-14,19-22,30H,10,15-18,23-24H2,1-6H3/b14-13+
• InChIKey: NHGQPTYRRHXWIZ-BUHFOSPRSA-N
• XLogP: 7.11
• TPSA: 78.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate (CID 162430720) is tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate is COc1cc2c(cc1OCc1ccccc1)CCN(OCCCN(C)C(=O)OC(C)(C)C)C2/C=C/c1cc2c(cc1C)OCO2.

What is the InChIKey of tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate?

The InChIKey is NHGQPTYRRHXWIZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C36H44N2O7/c1-25-19-32-34(43-24-42-32)20-27(25)13-14-30-29-22-31(40-6)33(41-23-26-11-8-7-9-12-26)21-28(29)15-17-38(30)44-18-10-16-37(5)35(39)45-36(2,3)4/h7-9,11-14,19-22,30H,10,15-18,23-24H2,1-6H3/b14-13+.

What are the key properties of tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate?

tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate has a molecular weight of 616.76 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 162430720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).